phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C34H25BrN2O5 — CID 4142369

About phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4142369) has the molecular formula C34H25BrN2O5 and a molecular weight of 621.49 g/mol. Its IUPAC name is phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4142369
• Molecular Formula: C34H25BrN2O5
• Molecular Weight: 621.49 g/mol
• Exact Mass: 620.09
• IUPAC Name: phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C34H25BrN2O5/c1-18-13-23(35)15-25-26(34(41)42-17-28(38)20-5-3-2-4-6-20)16-27(36-31(18)25)19-9-11-24(12-10-19)37-32(39)29-21-7-8-22(14-21)30(29)33(37)40/h2-13,15-16,21-22,29-30H,14,17H2,1H3
• InChIKey: MADFXRVXTBHQMY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.49
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4142369) is phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12.

What is the InChIKey of phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is MADFXRVXTBHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BrN2O5/c1-18-13-23(35)15-25-26(34(41)42-17-28(38)20-5-3-2-4-6-20)16-27(36-31(18)25)19-9-11-24(12-10-19)37-32(39)29-21-7-8-22(14-21)30(29)33(37)40/h2-13,15-16,21-22,29-30H,14,17H2,1H3.

What are the key properties of phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 621.49 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4142369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).